The hydrogen-bonded cluster anions Br-center dot center dot center dot HCCH and I-center dot center dot center dot HCCH: results of coupled cluster calculations
2001 | journal article. A publication with affiliation to the University of Göttingen.
Jump to: Cite & Linked | Documents & Media | Details | Version history
Cite this publication
The hydrogen-bonded cluster anions Br-center dot center dot center dot HCCH and I-center dot center dot center dot HCCH: results of coupled cluster calculations
Botschwina, P. & Stoll, H. (2001)
Physical Chemistry Chemical Physics, 3(11) pp. 1965-1972. DOI: https://doi.org/10.1039/b100549i
Documents & Media
Details
- Authors
- Botschwina, Peter; Stoll, Hermann
- Abstract
- Large-scale coupled cluster calculations at the CCSD(T) level of approximation have been carried out for the anionic complexes Br-. . . HCCH and I-. . . HCCH, both of which have a linear equilibrium structure. The equilibrium dissociation energies (D-e) are predicted to be 3126 and 2550 cm(-1), respectively. Agreement with available experimental data, obtained through predissociation infrared spectroscopy, is very good. In addition, many predictions are made for spectroscopic properties of various isotopomers of the two species. Particular emphasis is given to the effects of vibrational anharmonicity, conveniently expressed by anharmonicity constants X-ij and vibration-rotation coupling constants alpha (r). Transition dipole moments were calculated for various stretching vibrational transitions.
- Issue Date
- 2001
- Status
- published
- Publisher
- Royal Soc Chemistry
- Journal
- Physical Chemistry Chemical Physics
- ISSN
- 1463-9076